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"created_at": "2022-09-04T14:36:18.929450Z",
"updated_at": "2022-09-04T14:36:18.929483Z",
"structure_string": "Nb8 Br40\n1.0\n6.115011 0.000000 0.000000\n0.000000 12.936446 0.000000\n0.000000 0.000000 18.772205\nNb Br\n8 40\ndirect\n0.997002 0.125043 0.361440 Nb\n0.997002 0.125043 0.138560 Nb\n0.497002 0.374957 0.861440 Nb\n0.502998 0.625043 0.361440 Nb\n0.497002 0.374957 0.638560 Nb\n0.002998 0.874957 0.861440 Nb\n0.502998 0.625043 0.138560 Nb\n0.002998 0.874957 0.638560 Nb\n0.760906 0.281729 0.348361 Br\n0.239094 0.718272 0.848361 Br\n0.739094 0.781729 0.151639 Br\n0.739094 0.781729 0.348361 Br\n0.239094 0.718272 0.651639 Br\n0.760906 0.281729 0.151639 Br\n0.260906 0.218272 0.848361 Br\n0.744493 0.040064 0.443723 Br\n0.755507 0.540064 0.056277 Br\n0.260906 0.218272 0.651639 Br\n0.255507 0.959937 0.556277 Br\n0.755507 0.540064 0.443723 Br\n0.244493 0.459937 0.943722 Br\n0.744493 0.040064 0.056277 Br\n0.244493 0.459937 0.556277 Br\n0.255507 0.959937 0.943722 Br\n0.251162 0.709985 0.055996 Br\n0.266131 0.468562 0.348349 Br\n0.751162 0.790016 0.944004 Br\n0.248838 0.209984 0.444004 Br\n0.748838 0.290016 0.555995 Br\n0.748838 0.290016 0.944004 Br\n0.248838 0.209984 0.055996 Br\n0.751162 0.790016 0.555995 Br\n0.251162 0.709985 0.444004 Br\n0.231089 0.204409 0.250000 Br\n0.731089 0.295591 0.750000 Br\n0.733869 0.531439 0.848349 Br\n0.268911 0.704409 0.250000 Br\n0.763086 0.045748 0.250000 Br\n0.263086 0.454253 0.750000 Br\n0.736913 0.545748 0.250000 Br\n0.236914 0.954253 0.750000 Br\n0.233869 0.968562 0.348349 Br\n0.733869 0.531439 0.651651 Br\n0.266131 0.468562 0.151651 Br\n0.766131 0.031438 0.848349 Br\n0.766131 0.031438 0.651651 Br\n0.768911 0.795591 0.750000 Br\n0.233869 0.968562 0.151651 Br\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Nb",
"Br"
],
"chemical_system": "Br-Nb",
"density": 4.40507071214515,
"density_atomic": 0.032323153640297295,
"volume": 1485.0036148749537,
"volume_molar": 18.63104332892875,
"formula_full": "Nb8 Br40",
"formula_reduced": "NbBr5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.7897083208333329,
"spacegroup": 62
}
]
}